REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 1.825 121.424 119.600 -0.001 0.000 2.065 2 M HA 0.106 4.586 4.480 0.000 0.000 0.259 2 M C 2.096 178.395 176.300 -0.001 0.000 1.069 2 M CA 2.689 57.989 55.300 -0.001 0.000 1.110 2 M CB -0.245 32.355 32.600 0.000 0.000 1.328 2 M HN 0.483 nan 8.290 nan 0.000 0.405 3 K N -0.711 119.688 120.400 -0.001 0.000 2.147 3 K HA -0.205 4.115 4.320 0.000 0.000 0.205 3 K C 2.078 178.677 176.600 -0.002 0.000 1.049 3 K CA 1.815 58.101 56.287 -0.001 0.000 0.936 3 K CB -0.096 32.404 32.500 -0.000 0.000 0.722 3 K HN 0.609 nan 8.250 nan 0.000 0.446 4 Q N 0.818 120.617 119.800 -0.002 0.000 2.119 4 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 4 Q C 1.966 177.963 176.000 -0.005 0.000 0.972 4 Q CA 1.501 57.302 55.803 -0.003 0.000 0.847 4 Q CB -0.631 nan 28.738 nan 0.000 0.903 4 Q HN 0.346 nan 8.270 nan 0.000 0.433 5 L N 0.830 122.050 121.223 -0.004 0.000 2.005 5 L HA -0.079 4.261 4.340 0.000 0.000 0.207 5 L C 2.305 179.172 176.870 -0.006 0.000 1.072 5 L CA 2.557 57.394 54.840 -0.005 0.000 0.744 5 L CB -0.542 41.515 42.059 -0.004 0.000 0.895 5 L HN 0.586 nan 8.230 nan 0.000 0.433 6 E N -0.399 119.799 120.200 -0.004 0.000 2.097 6 E HA -0.265 4.085 4.350 0.000 0.000 0.196 6 E C 1.774 178.370 176.600 -0.006 0.000 1.000 6 E CA 1.534 57.931 56.400 -0.004 0.000 0.804 6 E CB -0.290 29.410 29.700 -0.001 0.000 0.740 6 E HN 0.576 nan 8.360 nan 0.000 0.454 7 D N 0.695 121.091 120.400 -0.006 0.000 2.097 7 D HA -0.109 4.531 4.640 0.000 0.000 0.195 7 D C 1.783 178.075 176.300 -0.012 0.000 0.989 7 D CA 1.046 55.042 54.000 -0.007 0.000 0.827 7 D CB -0.126 40.671 40.800 -0.005 0.000 0.966 7 D HN 0.082 nan 8.370 nan 0.000 0.456 8 K N 0.341 120.734 120.400 -0.013 0.000 2.097 8 K HA -0.070 4.250 4.320 0.000 0.000 0.206 8 K C 2.141 178.725 176.600 -0.026 0.000 1.049 8 K CA 0.466 56.742 56.287 -0.018 0.000 0.933 8 K CB -0.039 32.452 32.500 -0.014 0.000 0.717 8 K HN 0.002 nan 8.250 nan 0.000 0.442 9 V N 1.760 121.660 119.914 -0.023 0.000 2.295 9 V HA -0.229 3.891 4.120 0.000 0.000 0.246 9 V C 2.249 178.314 176.094 -0.048 0.000 1.049 9 V CA 1.709 63.991 62.300 -0.031 0.000 1.024 9 V CB -0.339 31.473 31.823 -0.019 0.000 0.648 9 V HN 0.290 nan 8.190 nan 0.000 0.447 10 E N -0.113 120.066 120.200 -0.036 0.000 2.085 10 E HA -0.264 4.087 4.350 0.000 0.000 0.194 10 E C 2.187 178.749 176.600 -0.064 0.000 0.994 10 E CA 1.603 57.978 56.400 -0.043 0.000 0.801 10 E CB -0.241 29.450 29.700 -0.016 0.000 0.743 10 E HN 0.763 nan 8.360 nan 0.000 0.453 11 E N 0.463 120.636 120.200 -0.046 0.000 2.033 11 E HA -0.226 4.124 4.350 0.000 0.000 0.199 11 E C 2.271 178.826 176.600 -0.074 0.000 1.011 11 E CA 1.345 57.719 56.400 -0.043 0.000 0.815 11 E CB -0.192 29.490 29.700 -0.029 0.000 0.755 11 E HN 0.119 nan 8.360 nan 0.000 0.451 12 L N 0.798 121.972 121.223 -0.081 0.000 2.042 12 L HA -0.177 4.163 4.340 0.000 0.000 0.210 12 L C 2.209 178.965 176.870 -0.189 0.000 1.076 12 L CA 1.629 56.409 54.840 -0.100 0.000 0.749 12 L CB -0.363 41.652 42.059 -0.072 0.000 0.893 12 L HN 0.251 nan 8.230 nan 0.000 0.432 13 L N -1.344 119.721 121.223 -0.264 0.000 2.093 13 L HA -0.159 4.181 4.340 0.000 0.000 0.208 13 L C 2.505 178.802 176.870 -0.955 0.000 1.085 13 L CA 1.224 55.729 54.840 -0.559 0.000 0.755 13 L CB -0.574 41.233 42.059 -0.421 0.000 0.904 13 L HN 0.234 nan 8.230 nan 0.000 0.435 14 S N -0.387 115.025 115.700 -0.481 0.000 2.355 14 S HA -0.155 4.315 4.470 0.000 0.000 0.222 14 S C 1.926 176.435 174.600 -0.151 0.000 1.031 14 S CA 1.092 59.112 58.200 -0.299 0.000 0.993 14 S CB -0.033 63.136 63.200 -0.051 0.000 0.859 14 S HN 0.305 nan 8.310 nan 0.000 0.453 15 K N 1.353 121.703 120.400 -0.082 0.000 2.015 15 K HA -0.154 4.166 4.320 0.000 0.000 0.216 15 K C 2.362 178.951 176.600 -0.018 0.000 1.052 15 K CA 1.493 57.781 56.287 0.002 0.000 0.937 15 K CB -0.434 32.054 32.500 -0.020 0.000 0.719 15 K HN 0.342 nan 8.250 nan 0.000 0.446 16 A N 0.714 123.460 122.820 -0.123 0.000 1.972 16 A HA -0.177 4.143 4.320 0.000 0.000 0.219 16 A C 1.903 179.516 177.584 0.048 0.000 1.169 16 A CA 1.412 53.413 52.037 -0.059 0.000 0.635 16 A CB -0.677 18.266 19.000 -0.096 0.000 0.810 16 A HN 0.278 nan 8.150 nan 0.000 0.446 17 Y N -0.608 119.661 120.300 -0.052 0.000 2.200 17 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 17 Y C 2.554 178.370 175.900 -0.139 0.000 1.137 17 Y CA 0.806 58.834 58.100 -0.119 0.000 1.163 17 Y CB -1.275 37.064 38.460 -0.201 0.000 0.988 17 Y HN 0.439 nan 8.280 nan 0.000 0.518 18 H N -0.151 119.001 119.070 0.137 0.000 2.387 18 H HA -0.118 4.438 4.556 0.000 0.000 0.299 18 H C 2.374 177.734 175.328 0.053 0.000 1.099 18 H CA 1.476 57.569 56.048 0.075 0.000 1.315 18 H CB -0.465 29.319 29.762 0.037 0.000 1.380 18 H HN 0.311 nan 8.280 nan 0.000 0.513 19 L N 0.348 121.662 121.223 0.151 0.000 2.093 19 L HA -0.149 4.191 4.340 0.000 0.000 0.208 19 L C 2.629 179.544 176.870 0.075 0.000 1.085 19 L CA 1.160 56.055 54.840 0.091 0.000 0.755 19 L CB -0.298 41.797 42.059 0.061 0.000 0.904 19 L HN 0.276 nan 8.230 nan 0.000 0.435 20 E N 0.194 120.443 120.200 0.083 0.000 2.110 20 E HA -0.228 4.122 4.350 0.000 0.000 0.193 20 E C 1.791 178.421 176.600 0.051 0.000 0.988 20 E CA 1.306 57.744 56.400 0.064 0.000 0.804 20 E CB 0.176 29.920 29.700 0.074 0.000 0.745 20 E HN 0.472 nan 8.360 nan 0.000 0.458 21 N N 0.509 119.246 118.700 0.062 0.000 2.250 21 N HA -0.098 4.642 4.740 0.000 0.000 0.181 21 N C 1.549 177.095 175.510 0.062 0.000 1.017 21 N CA 0.717 53.801 53.050 0.056 0.000 0.866 21 N CB -0.115 38.415 38.487 0.070 0.000 0.985 21 N HN 0.209 nan 8.380 nan 0.000 0.429 22 E N 0.835 121.079 120.200 0.074 0.000 2.077 22 E HA -0.070 4.280 4.350 0.000 0.000 0.193 22 E C 2.089 178.712 176.600 0.039 0.000 0.989 22 E CA 0.554 56.988 56.400 0.056 0.000 0.800 22 E CB -0.291 29.443 29.700 0.057 0.000 0.746 22 E HN 0.084 nan 8.360 nan 0.000 0.452 23 V N 1.935 121.871 119.914 0.037 0.000 2.255 23 V HA -0.305 3.815 4.120 0.000 0.000 0.247 23 V C 2.544 178.651 176.094 0.022 0.000 1.051 23 V CA 2.025 64.341 62.300 0.027 0.000 1.018 23 V CB -0.995 30.844 31.823 0.026 0.000 0.641 23 V HN 0.271 nan 8.190 nan 0.000 0.445 24 A N -0.333 122.501 122.820 0.023 0.000 1.892 24 A HA -0.326 3.994 4.320 0.000 0.000 0.218 24 A C 2.400 179.994 177.584 0.017 0.000 1.188 24 A CA 2.457 54.504 52.037 0.017 0.000 0.631 24 A CB -0.649 18.360 19.000 0.015 0.000 0.822 24 A HN 0.498 nan 8.150 nan 0.000 0.447 25 R N -0.655 119.858 120.500 0.021 0.000 2.073 25 R HA -0.070 4.270 4.340 0.000 0.000 0.234 25 R C 2.130 178.440 176.300 0.016 0.000 1.134 25 R CA 1.586 57.698 56.100 0.020 0.000 0.952 25 R CB -0.403 29.912 30.300 0.025 0.000 0.850 25 R HN 0.558 nan 8.270 nan 0.000 0.433 26 L N 0.675 121.908 121.223 0.017 0.000 2.017 26 L HA -0.222 4.118 4.340 0.000 0.000 0.208 26 L C 2.536 179.413 176.870 0.011 0.000 1.073 26 L CA 1.586 56.434 54.840 0.013 0.000 0.745 26 L CB -0.424 41.643 42.059 0.014 0.000 0.894 26 L HN 0.201 nan 8.230 nan 0.000 0.432 27 K N 0.379 120.785 120.400 0.011 0.000 2.034 27 K HA -0.288 4.032 4.320 0.000 0.000 0.214 27 K C 2.536 179.141 176.600 0.007 0.000 1.051 27 K CA 2.406 58.699 56.287 0.009 0.000 0.931 27 K CB -0.366 32.139 32.500 0.009 0.000 0.715 27 K HN 0.322 nan 8.250 nan 0.000 0.446 28 K N 1.582 121.987 120.400 0.008 0.000 1.991 28 K HA -0.141 4.179 4.320 0.000 0.000 0.212 28 K C 2.081 178.684 176.600 0.006 0.000 1.049 28 K CA 1.886 58.177 56.287 0.007 0.000 0.932 28 K CB -1.339 31.165 32.500 0.007 0.000 0.717 28 K HN 0.141 nan 8.250 nan 0.000 0.441 29 L N 0.746 121.973 121.223 0.007 0.000 2.081 29 L HA -0.194 4.146 4.340 0.000 0.000 0.212 29 L C 2.634 179.507 176.870 0.006 0.000 1.080 29 L CA 1.150 55.994 54.840 0.006 0.000 0.754 29 L CB -0.509 41.555 42.059 0.007 0.000 0.893 29 L HN 0.253 nan 8.230 nan 0.000 0.433 30 V N -0.741 119.176 119.914 0.006 0.000 2.548 30 V HA 0.060 4.180 4.120 0.000 0.000 0.249 30 V C 1.221 177.318 176.094 0.004 0.000 1.055 30 V CA 1.093 63.395 62.300 0.005 0.000 1.065 30 V CB -0.939 30.887 31.823 0.005 0.000 0.681 30 V HN 0.698 nan 8.190 nan 0.000 0.462 31 G N 0.000 108.803 108.800 0.004 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.102 45.100 0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925